N-(4-chlorophenyl)-2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetamide

C14H13ClN4O2S2 — CID 2054027

IUPACN-(4-chlorophenyl)-2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetamide
SMILESO=C1CCCN2N=C(SCC(=O)Nc3ccc(Cl)cc3)SC2=N1
InChIInChI=1S/C14H13ClN4O2S2/c15-9-3-5-10(6-4-9)16-12(21)8-22-14-18-19-7-1-2-11(20)17-13(19)23-14/h3-6H,1-2,7-8H2,(H,16,21)
InChIKeyXERWQCPOJHSZRL-UHFFFAOYSA-N
MW368.87 g/mol
LogP3.01
Rot. Bonds3

About N-(4-chlorophenyl)-2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetamide

N-(4-chlorophenyl)-2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetamide (PubChem CID 2054027) has the molecular formula C14H13ClN4O2S2 and a molecular weight of 368.87 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetamide
PubChem CID2054027
Molecular FormulaC14H13ClN4O2S2
Molecular Weight368.87 g/mol
Exact Mass368.02
IUPAC NameN-(4-chlorophenyl)-2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetamide
SMILESO=C1CCCN2N=C(SCC(=O)Nc3ccc(Cl)cc3)SC2=N1
InChIInChI=1S/C14H13ClN4O2S2/c15-9-3-5-10(6-4-9)16-12(21)8-22-14-18-19-7-1-2-11(20)17-13(19)23-14/h3-6H,1-2,7-8H2,(H,16,21)
InChIKeyXERWQCPOJHSZRL-UHFFFAOYSA-N
XLogP3.01
TPSA74.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.87
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 2084939
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CID 2937826
N-(3-chloro-4-methylphenyl)-2-((8-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)thio)acetamide
CID 2158344
1-(4-chlorophenyl)-N-(4,5-dihydro-1,3-thiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 3155567
N-(2,4-Difluorophenyl)-2-({8-oxo-5H,6H,7H,8H-[1,3,4]thiadiazolo[3,2-A][1,3]diazepin-2-YL}sulfanyl)acetamide
CID 2054026
N-(3-Fluorophenyl)-2-({8-oxo-5H,6H,7H,8H-[1,3,4]thiadiazolo[3,2-A][1,3]diazepin-2-YL}sulfanyl)acetamide
CID 2054028
N-(3-chlorophenyl)-2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetamide
CID 4440741
N-(4-chlorophenyl)-2-[(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetamide
CID 7197230
2-(2-butylimino-4-oxo-1,3-thiazolidin-5-yl)-N-(4-chlorophenyl)acetamide
CID 135501982
2-Amino-N-(4-chlorophenyl)-4,5-dihydro-4-oxo-5-thiazoleacetamide
CID 2867227
N-(4-chlorophenyl)-2-[2-(3-methoxypropylimino)-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135488861
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CID 135460854

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-chlorophenyl)-2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetamide (CID 2054027) is N-(4-chlorophenyl)-2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-chlorophenyl)-2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetamide is O=C1CCCN2N=C(SCC(=O)Nc3ccc(Cl)cc3)SC2=N1.
What is the InChIKey of N-(4-chlorophenyl)-2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetamide?
The InChIKey is XERWQCPOJHSZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4O2S2/c15-9-3-5-10(6-4-9)16-12(21)8-22-14-18-19-7-1-2-11(20)17-13(19)23-14/h3-6H,1-2,7-8H2,(H,16,21).
What are the key properties of N-(4-chlorophenyl)-2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetamide?
N-(4-chlorophenyl)-2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetamide has a molecular weight of 368.87 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 2054027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).